[(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol

C21H25FN2O — CID 50960830

IUPAC[(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
SMILESCc1ccc([C@H]2N[C@@H](CO)[C@H]3CN(Cc4ccccc4)C[C@H]32)c(F)c1
InChIInChI=1S/C21H25FN2O/c1-14-7-8-16(19(22)9-14)21-18-12-24(10-15-5-3-2-4-6-15)11-17(18)20(13-25)23-21/h2-9,17-18,20-21,23,25H,10-13H2,1H3/t17-,18+,20-,21+/m0/s1
InChIKeyWFJRGIOZHHQZSG-IZZBFERCSA-N
MW340.44 g/mol
LogP2.89
Rot. Bonds4

About [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol

[(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol (PubChem CID 50960830) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol.

Molecular Properties

Compound Name[(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
PubChem CID50960830
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name[(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
SMILESCc1ccc([C@H]2N[C@@H](CO)[C@H]3CN(Cc4ccccc4)C[C@H]32)c(F)c1
InChIInChI=1S/C21H25FN2O/c1-14-7-8-16(19(22)9-14)21-18-12-24(10-15-5-3-2-4-6-15)11-17(18)20(13-25)23-21/h2-9,17-18,20-21,23,25H,10-13H2,1H3/t17-,18+,20-,21+/m0/s1
InChIKeyWFJRGIOZHHQZSG-IZZBFERCSA-N
XLogP2.89
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol?
The IUPAC name of [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol (CID 50960830) is [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol.
What is the SMILES notation for [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol?
The canonical SMILES for [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol is Cc1ccc([C@H]2N[C@@H](CO)[C@H]3CN(Cc4ccccc4)C[C@H]32)c(F)c1.
What is the InChIKey of [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol?
The InChIKey is WFJRGIOZHHQZSG-IZZBFERCSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-14-7-8-16(19(22)9-14)21-18-12-24(10-15-5-3-2-4-6-15)11-17(18)20(13-25)23-21/h2-9,17-18,20-21,23,25H,10-13H2,1H3/t17-,18+,20-,21+/m0/s1.
What are the key properties of [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol?
[(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol has a molecular weight of 340.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol is sourced from PubChem (CID 50960830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).